Skip to content

More flexible command configuration - #245

Merged
elinscott merged 12 commits into
masterfrom
adding_calculator_config
Jun 26, 2025
Merged

More flexible command configuration#245
elinscott merged 12 commits into
masterfrom
adding_calculator_config

Conversation

@elinscott

Copy link
Copy Markdown
Collaborator

This PR overhauls the koopmans.commands module in order to make the commands more customizable.

Now, the user can specify code options in the input file as follows:

    "engine": {
        "from_scratch": true,
        "commands": {
            "pw": {
                "npool": 4
            },
            "pw2wannier": {
                "pd": True
            }
        }
    },

Internally, this PR also standardizes the use of ASE_<CODE_NAME>_COMMAND environment variables (which previously were defined in different places for one calculator to the next.)

@elinscott

elinscott commented May 21, 2025

Copy link
Copy Markdown
Collaborator Author

Partly addresses #196 -- in the sense that it gives the user tools to overcome the errors -- but does not do so in an automated way.

@codecov

codecov Bot commented Jun 26, 2025

Copy link
Copy Markdown

Codecov Report

Attention: Patch coverage is 92.25806% with 24 lines in your changes missing coverage. Please review.

Project coverage is 80.69%. Comparing base (153796a) to head (69848f8).
Report is 2 commits behind head on master.

Files with missing lines Patch % Lines
src/koopmans/commands.py 92.07% 21 Missing ⚠️
src/koopmans/engines/localhost.py 85.71% 1 Missing ⚠️
src/koopmans/processes/_commandlinetool.py 80.00% 1 Missing ⚠️
src/koopmans/processes/bin2xml.py 0.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #245      +/-   ##
==========================================
+ Coverage   80.68%   80.69%   +0.01%     
==========================================
  Files          97       97              
  Lines        8091     8199     +108     
==========================================
+ Hits         6528     6616      +88     
- Misses       1563     1583      +20     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@elinscott
elinscott merged commit 3bf5b7e into master Jun 26, 2025
8 of 9 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant